2,3,4,5,6,7-hexahydro-1-benzofuran-3,4-dione

• ChemBase ID: 201688
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C12=C(OCC1=O)CCCC2=O
• Canonical SMILES: O=C1CCCC2=C1C(=O)CO2
• InChI: InChI=1S/C8H8O3/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-4H2
• InChIKey: CUTDDLOXKCKTNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,5,6,7-hexahydro-1-benzofuran-3,4-dione
• IUPAC Traditional name: 2,5,6,7-tetrahydro-1-benzofuran-3,4-dione

Database IDs

• PubChem SID: 164257598
• PubChem CID: 908930

CALCULATED PROPERTIES

• Acid pKa: 6.578559
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3555279
• LogD (pH = 7.4): -0.48825857
• Log P: 0.3902884
• Molar Refractivity: 39.2045 cm^3
• Polarizability: 14.658144 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds